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{
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"results": [
{
"id": "mp-1376903",
"created_at": "2022-09-04T14:39:31.795606Z",
"structure_string": "Al4 Ni4 O12\n1.0\n4.563563 -0.000139 0.000006\n-0.000138 4.881148 0.000676\n-0.000086 0.001170 8.004403\nAl Ni O\n4 4 12\ndirect\n0.031953 0.932921 0.750110 Al\n0.531952 0.567100 0.249950 Al\n0.468019 0.432890 0.750051 Al\n0.968029 0.067085 0.249886 Al\n0.000084 0.499840 0.500050 Ni\n0.500092 0.000018 0.499972 Ni\n0.499995 0.000073 0.999997 Ni\n0.000048 0.500071 0.999983 Ni\n0.703410 0.291663 0.403207 O\n0.203477 0.208284 0.596905 O\n0.796612 0.791667 0.096792 O\n0.296536 0.708309 0.903084 O\n0.296562 0.708296 0.596797 O\n0.796484 0.791744 0.403092 O\n0.203354 0.208350 0.903210 O\n0.703419 0.291696 0.096912 O\n0.171797 0.403699 0.250072 O\n0.671771 0.096297 0.750269 O\n0.328219 0.903699 0.249731 O\n0.828188 0.596299 0.749928 O\n",
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{
"id": "mp-1176256",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.958812 0.000000 0.000000\n-0.108504 5.048352 0.000000\n-0.366023 -1.146487 19.207011\nLi Mn Co O\n9 2 5 16\ndirect\n0.996857 0.374625 0.124545 Li\n0.498184 0.612055 0.381762 Li\n0.013028 0.875753 0.621195 Li\n0.503110 0.122818 0.872141 Li\n0.498729 0.879697 0.125885 Li\n0.988697 0.128961 0.383387 Li\n0.497862 0.386166 0.620296 Li\n0.999333 0.623759 0.871347 Li\n0.000435 0.499406 0.500387 Li\n0.000002 0.000107 0.999471 Mn\n0.998459 0.748417 0.252061 Mn\n0.498949 0.248709 0.252524 Co\n0.501329 0.750521 0.747950 Co\n0.499101 0.500518 0.998778 Co\n0.501257 0.000113 0.500876 Co\n0.999057 0.251011 0.747601 Co\n0.457485 0.202087 0.059380 O\n0.001811 0.448732 0.309642 O\n0.503083 0.727138 0.555459 O\n0.958282 0.938915 0.805581 O\n0.010748 0.693912 0.056920 O\n0.510839 0.902237 0.307133 O\n0.008785 0.168799 0.555286 O\n0.503797 0.445902 0.804335 O\n0.489086 0.590975 0.195540 O\n0.993233 0.833239 0.445974 O\n0.496350 0.056236 0.693174 O\n0.989046 0.304285 0.941603 O\n0.995501 0.050373 0.194911 O\n0.499434 0.273565 0.444378 O\n0.045810 0.560520 0.689940 O\n0.542319 0.800451 0.940540 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.184672639573187,
"density_atomic": 0.1115380873702182,
"volume": 286.8975141539349,
"volume_molar": 5.3991787935284,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.79623831,
"energy_per_atom": -6.4936324471875,
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"updated_at": "2021-11-28T01:34:32.747000Z",
"spacegroup": 1
},
{
"id": "mp-556632",
"created_at": "2022-09-04T14:39:28.600284Z",
"structure_string": "Ba4 Pr1 Mn3 O12\n1.0\n10.129413 -2.957798 0.000000\n10.129413 2.957798 0.000000\n9.265734 0.000000 5.049729\nBa Pr Mn O\n4 1 3 12\ndirect\n0.277712 0.277712 0.277712 Ba\n0.130582 0.130582 0.130582 Ba\n0.722288 0.722288 0.722288 Ba\n0.869418 0.869418 0.869418 Ba\n0.000000 0.000000 0.000000 Pr\n0.585961 0.585961 0.585961 Mn\n0.414039 0.414039 0.414039 Mn\n0.500000 0.500000 0.500000 Mn\n0.394112 0.394112 0.833795 O\n0.605888 0.166205 0.605888 O\n0.690324 0.226720 0.226720 O\n0.226720 0.690324 0.226720 O\n0.394112 0.833795 0.394112 O\n0.773280 0.773280 0.309676 O\n0.166205 0.605888 0.605888 O\n0.226720 0.226720 0.690324 O\n0.773280 0.309676 0.773280 O\n0.833795 0.394112 0.394112 O\n0.605888 0.605888 0.166205 O\n0.309676 0.773280 0.773280 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Mn-O-Pr",
"density": 5.745850079063037,
"density_atomic": 0.06609660282339097,
"volume": 302.58741214642555,
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"formula_full": "Ba4 Pr1 Mn3 O12",
"formula_reduced": "Ba4PrMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -151.82077988999998,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.115000Z",
"spacegroup": 166
},
{
"id": "mp-1213235",
"created_at": "2022-09-04T14:39:28.674648Z",
"structure_string": "Cs4 Pt4 Br12\n1.0\n5.142124 0.000000 0.000000\n0.000000 11.553721 0.000000\n0.000000 0.000000 16.002630\nCs Pt Br\n4 4 12\ndirect\n0.750000 0.257356 0.956073 Cs\n0.250000 0.742644 0.043927 Cs\n0.750000 0.242644 0.456073 Cs\n0.250000 0.757356 0.543927 Cs\n0.250000 0.294121 0.691977 Pt\n0.750000 0.705879 0.308023 Pt\n0.250000 0.205879 0.191977 Pt\n0.750000 0.794121 0.808023 Pt\n0.250000 0.175241 0.817237 Br\n0.750000 0.824759 0.182763 Br\n0.250000 0.324759 0.317237 Br\n0.750000 0.675241 0.682763 Br\n0.250000 0.407811 0.563402 Br\n0.750000 0.592189 0.436598 Br\n0.250000 0.092189 0.063402 Br\n0.750000 0.907811 0.936598 Br\n0.750000 0.269744 0.688158 Br\n0.250000 0.730256 0.311842 Br\n0.750000 0.230256 0.188158 Br\n0.250000 0.769744 0.811842 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Pt",
"Br"
],
"chemical_system": "Br-Cs-Pt",
"density": 3.9661881129327785,
"density_atomic": 0.021036535158607803,
"volume": 950.7269067461582,
"volume_molar": 28.62705628372379,
"formula_full": "Cs4 Pt4 Br12",
"formula_reduced": "CsPtBr3",
"formula_anonymous": "ABC3",
"energy": -67.84403952,
"energy_per_atom": -3.392201976,
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"updated_at": "2021-11-28T01:34:39.771000Z",
"spacegroup": 62
},
{
"id": "mp-818408",
"created_at": "2022-09-04T14:39:31.843589Z",
"structure_string": "Co12 P8 O36\n1.0\n8.043922 0.000000 0.000000\n0.000000 9.377539 0.000000\n0.000000 4.310769 10.895525\nCo P O\n12 8 36\ndirect\n0.708552 0.854184 0.329618 Co\n0.208552 0.645816 0.670382 Co\n0.291448 0.145816 0.670382 Co\n0.791448 0.354184 0.329618 Co\n0.244300 0.190127 0.084177 Co\n0.744300 0.309873 0.915823 Co\n0.755700 0.809873 0.915823 Co\n0.255700 0.690127 0.084177 Co\n0.319482 0.037913 0.426588 Co\n0.819482 0.462087 0.573412 Co\n0.680518 0.962087 0.573412 Co\n0.180518 0.537913 0.426588 Co\n0.010625 0.373673 0.848998 P\n0.510625 0.126327 0.151002 P\n0.989375 0.626327 0.151002 P\n0.489375 0.873673 0.848998 P\n0.490609 0.697176 0.494996 P\n0.990609 0.802824 0.505004 P\n0.509391 0.302824 0.505004 P\n0.009391 0.197176 0.494996 P\n0.092526 0.530463 0.819580 O\n0.592526 0.969537 0.180420 O\n0.907474 0.469537 0.180420 O\n0.407474 0.030463 0.819580 O\n0.418306 0.148876 0.258404 O\n0.918306 0.351124 0.741596 O\n0.581694 0.851124 0.741596 O\n0.081694 0.648876 0.258404 O\n0.616911 0.261509 0.072047 O\n0.116911 0.238491 0.927953 O\n0.383089 0.738491 0.927953 O\n0.883089 0.761509 0.072047 O\n0.265968 0.410110 0.049061 O\n0.765968 0.089890 0.950939 O\n0.734032 0.589890 0.950939 O\n0.234032 0.910110 0.049061 O\n0.170220 0.854160 0.529829 O\n0.670220 0.645840 0.470171 O\n0.829780 0.145840 0.470171 O\n0.329780 0.354160 0.529829 O\n0.434246 0.617930 0.628987 O\n0.934246 0.882070 0.371013 O\n0.565754 0.382070 0.371013 O\n0.065754 0.117930 0.628987 O\n0.523260 0.876988 0.462495 O\n0.023260 0.623012 0.537505 O\n0.476740 0.123012 0.537505 O\n0.976740 0.376988 0.462495 O\n0.369945 0.680122 0.400080 O\n0.869945 0.819878 0.599920 O\n0.630055 0.319878 0.599920 O\n0.130055 0.180122 0.400080 O\n0.230293 0.971615 0.135744 O\n0.730293 0.528385 0.864256 O\n0.769707 0.028385 0.864256 O\n0.269707 0.471615 0.135744 O\n",
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"elements": [
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"density_atomic": 0.06813702002738557,
"volume": 821.873336660343,
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"formula_full": "Co12 P8 O36",
"formula_reduced": "Co3P2O9",
"formula_anonymous": "A2B3C9",
"energy": -381.20841661,
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"updated_at": "2021-11-28T01:34:31.009000Z",
"spacegroup": 14
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{
"id": "mp-1518039",
"created_at": "2022-09-04T14:39:31.849011Z",
"structure_string": "Ba4 Na4 Eu4 W4 O24\n1.0\n8.477101 0.000000 0.000000\n0.000000 8.428091 0.000000\n0.000000 0.000000 8.463392\nBa Na Eu W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.021536 0.219892 0.266496 O\n0.978464 0.780108 0.266496 O\n0.978464 0.219892 0.733504 O\n0.021536 0.780108 0.733504 O\n0.269018 0.022405 0.208190 O\n0.269018 0.977595 0.791810 O\n0.730982 0.977595 0.208190 O\n0.730982 0.022405 0.791810 O\n0.226005 0.289076 0.022560 O\n0.773995 0.289076 0.977440 O\n0.226005 0.710924 0.977440 O\n0.773995 0.710924 0.022560 O\n0.478464 0.280108 0.233504 O\n0.521536 0.719892 0.233504 O\n0.521536 0.280108 0.766496 O\n0.478464 0.719892 0.766496 O\n0.230982 0.477595 0.291810 O\n0.230982 0.522405 0.708190 O\n0.769018 0.522405 0.291810 O\n0.769018 0.477595 0.708190 O\n0.273995 0.210924 0.477440 O\n0.726005 0.210924 0.522560 O\n0.273995 0.789076 0.522560 O\n0.726005 0.789076 0.477440 O\n",
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"formula_full": "Ba4 Na4 Eu4 W4 O24",
"formula_reduced": "BaNaEuWO6",
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"spacegroup": 48
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{
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"structure_string": "Tb4 Ge4 Ru4\n1.0\n4.455821 0.000000 0.000000\n0.000000 7.082960 0.000000\n0.000000 0.000000 7.249943\nTb Ge Ru\n4 4 4\ndirect\n0.250000 0.484429 0.691290 Tb\n0.750000 0.515571 0.308710 Tb\n0.250000 0.984429 0.808710 Tb\n0.750000 0.015571 0.191290 Tb\n0.250000 0.298571 0.106454 Ge\n0.750000 0.701429 0.893546 Ge\n0.250000 0.798571 0.393546 Ge\n0.750000 0.201429 0.606454 Ge\n0.750000 0.845499 0.564260 Ru\n0.250000 0.154501 0.435740 Ru\n0.750000 0.345499 0.935740 Ru\n0.250000 0.654501 0.064260 Ru\n",
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"formula_full": "Tb4 Ge4 Ru4",
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{
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"structure_string": "Cr1 Fe2 Se4\n1.0\n1.763449 6.404641 0.000000\n-1.763449 6.404641 0.000000\n0.000000 2.809481 5.519968\nCr Fe Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.255993 0.255993 0.692861 Fe\n0.744007 0.744007 0.307139 Fe\n0.639932 0.639932 0.019216 Se\n0.887297 0.887297 0.456706 Se\n0.112703 0.112703 0.543294 Se\n0.360068 0.360068 0.980784 Se\n",
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{
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"structure_string": "Eu1 Ag4 Sb2\n1.0\n8.320289 -2.393656 0.000000\n8.320289 2.393656 0.000000\n7.631661 0.000000 4.088344\nEu Ag Sb\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.857978 0.857978 0.857978 Ag\n0.142022 0.142022 0.142022 Ag\n0.566457 0.566457 0.566457 Ag\n0.433543 0.433543 0.433543 Ag\n0.740847 0.740847 0.740847 Sb\n0.259153 0.259153 0.259153 Sb\n",
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{
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{
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}